N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide

C16H11N3O6 — CID 879259

IUPACN-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11N3O6/c20-14(9-25-11-5-3-4-10(8-11)19(23)24)17-18-15(21)12-6-1-2-7-13(12)16(18)22/h1-8H,9H2,(H,17,20)
InChIKeyADOGSOUGBKHTSW-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.30
Rot. Bonds5

About N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide

N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide (PubChem CID 879259) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide
PubChem CID879259
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC NameN-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11N3O6/c20-14(9-25-11-5-3-4-10(8-11)19(23)24)17-18-15(21)12-6-1-2-7-13(12)16(18)22/h1-8H,9H2,(H,17,20)
InChIKeyADOGSOUGBKHTSW-UHFFFAOYSA-N
XLogP1.30
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-Methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione
CID 7548995
N-[5-(4-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]acetamide
CID 728374
N-[5-(3-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]acetamide
CID 728371
2-[10-(3-Nitrophenoxy)decyl]isoindole-1,3-dione
CID 49864002
N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenoxyacetamide
CID 786842
2-[2-(4-Nitrophenoxy)ethyl]isoindole-1,3-dione
CID 309726
N-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 339656
N-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]furan-2-carboxamide
CID 1359427
2-[2-(7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 3722645
2-[4-(4-Amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one
CID 163655390
2-[2-[3-Nitro-5-(trifluoromethyl)phenoxy]ethyl]isoindole-1,3-dione
CID 141580400
N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]furan-2-carboxamide
CID 1363902

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide (CID 879259) is N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide is O=C(COc1cccc([N+](=O)[O-])c1)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide?
The InChIKey is ADOGSOUGBKHTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6/c20-14(9-25-11-5-3-4-10(8-11)19(23)24)17-18-15(21)12-6-1-2-7-13(12)16(18)22/h1-8H,9H2,(H,17,20).
What are the key properties of N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide?
N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide has a molecular weight of 341.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 879259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).